2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole

• ChemBase ID: 73915
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(oc(n1)c1ccc(cc1)C)CCl
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-2-4-8(5-3-7)10-13-12-9(6-11)14-10/h2-5H,6H2,1H3
• InChIKey: JDAULQMOFMANSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
• Synonyms: 2-Chloromethyl-5-(4-methylphenyl)-1,3,4-oxadiazole 95+%; 2-(chloromethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole; 2-CHLOROMETHYL-5-(4-METHYLPHENYL)-1,3,4-OXADIAZOLE

Database IDs

• CAS Number: 287197-95-9
• MDL Number: MFCD00662318
• PubChem SID: 162038834
• PubChem CID: 736973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1532857
• LogD (pH = 7.4): 2.1532857
• Log P: 2.1532857
• Molar Refractivity: 66.3203 cm^3
• Polarizability: 21.149185 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C; 117-119°C
• Hydrophobicity(logP): 1.603

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%